2,3,7,8,12,13,17,18-octakis(ethenyl)-21,22-dihydroporphyrin;platinum

C36H30N4Pt — CID 87818680

IUPAC2,3,7,8,12,13,17,18-octakis(ethenyl)-21,22-dihydroporphyrin;platinum
SMILESC=CC1=C(C=C)c2cc3[nH]c(cc4[nH]c(cc5nc(cc1n2)C(C=C)=C5C=C)c(C=C)c4C=C)c(C=C)c3C=C.[Pt]
InChIInChI=1S/C36H30N4.Pt/c1-9-21-22(10-2)30-18-32-25(13-5)26(14-6)34(39-32)20-36-28(16-8)27(15-7)35(40-36)19-33-24(12-4)23(11-3)31(38-33)17-29(21)37-30;/h9-20,37-38H,1-8H2;/b29-17-,30-18-,31-17-,32-18-,33-19-,34-20-,35-19-,36-20-;
InChIKeyKFQCGENXQZEZHK-XTPDIVBZSA-N
MW713.74 g/mol
LogP9.45
Rot. Bonds8

About 2,3,7,8,12,13,17,18-octakis(ethenyl)-21,22-dihydroporphyrin;platinum

2,3,7,8,12,13,17,18-octakis(ethenyl)-21,22-dihydroporphyrin;platinum (PubChem CID 87818680) has the molecular formula C36H30N4Pt and a molecular weight of 713.74 g/mol. Its IUPAC name is 2,3,7,8,12,13,17,18-octakis(ethenyl)-21,22-dihydroporphyrin;platinum.

Molecular Properties

Compound Name2,3,7,8,12,13,17,18-octakis(ethenyl)-21,22-dihydroporphyrin;platinum
PubChem CID87818680
Molecular FormulaC36H30N4Pt
Molecular Weight713.74 g/mol
Exact Mass713.21
IUPAC Name2,3,7,8,12,13,17,18-octakis(ethenyl)-21,22-dihydroporphyrin;platinum
SMILESC=CC1=C(C=C)c2cc3[nH]c(cc4[nH]c(cc5nc(cc1n2)C(C=C)=C5C=C)c(C=C)c4C=C)c(C=C)c3C=C.[Pt]
InChIInChI=1S/C36H30N4.Pt/c1-9-21-22(10-2)30-18-32-25(13-5)26(14-6)34(39-32)20-36-28(16-8)27(15-7)35(40-36)19-33-24(12-4)23(11-3)31(38-33)17-29(21)37-30;/h9-20,37-38H,1-8H2;/b29-17-,30-18-,31-17-,32-18-,33-19-,34-20-,35-19-,36-20-;
InChIKeyKFQCGENXQZEZHK-XTPDIVBZSA-N
XLogP9.45
TPSA57.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500713.74
LogP ≤ 59.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,3,7,8,12,13,17,18-octakis(ethenyl)-21,22-dihydroporphyrin;platinum?
The IUPAC name of 2,3,7,8,12,13,17,18-octakis(ethenyl)-21,22-dihydroporphyrin;platinum (CID 87818680) is 2,3,7,8,12,13,17,18-octakis(ethenyl)-21,22-dihydroporphyrin;platinum.
What is the SMILES notation for 2,3,7,8,12,13,17,18-octakis(ethenyl)-21,22-dihydroporphyrin;platinum?
The canonical SMILES for 2,3,7,8,12,13,17,18-octakis(ethenyl)-21,22-dihydroporphyrin;platinum is C=CC1=C(C=C)c2cc3[nH]c(cc4[nH]c(cc5nc(cc1n2)C(C=C)=C5C=C)c(C=C)c4C=C)c(C=C)c3C=C.[Pt].
What is the InChIKey of 2,3,7,8,12,13,17,18-octakis(ethenyl)-21,22-dihydroporphyrin;platinum?
The InChIKey is KFQCGENXQZEZHK-XTPDIVBZSA-N. The full InChI is InChI=1S/C36H30N4.Pt/c1-9-21-22(10-2)30-18-32-25(13-5)26(14-6)34(39-32)20-36-28(16-8)27(15-7)35(40-36)19-33-24(12-4)23(11-3)31(38-33)17-29(21)37-30;/h9-20,37-38H,1-8H2;/b29-17-,30-18-,31-17-,32-18-,33-19-,34-20-,35-19-,36-20-;.
What are the key properties of 2,3,7,8,12,13,17,18-octakis(ethenyl)-21,22-dihydroporphyrin;platinum?
2,3,7,8,12,13,17,18-octakis(ethenyl)-21,22-dihydroporphyrin;platinum has a molecular weight of 713.74 g/mol, XLogP of 9.45, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,7,8,12,13,17,18-octakis(ethenyl)-21,22-dihydroporphyrin;platinum is sourced from PubChem (CID 87818680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).